propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22FNO3S — CID 1358345

About propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1358345) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 1358345
• Molecular Formula: C20H22FNO3S
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.13
• IUPAC Name: propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)OC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C20H22FNO3S/c1-11(2)25-20(24)17-15-9-4-12(3)10-16(15)26-19(17)22-18(23)13-5-7-14(21)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,23)/t12-/m0/s1
• InChIKey: HZTDQMWTXQQCAA-LBPRGKRZSA-N
• XLogP: 4.83
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1358345) is propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@H](C)C2.

What is the InChIKey of propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HZTDQMWTXQQCAA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-11(2)25-20(24)17-15-9-4-12(3)10-16(15)26-19(17)22-18(23)13-5-7-14(21)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,23)/t12-/m0/s1.

What are the key properties of propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1358345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).